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DOE OSTI · 1685418

Materials Data on LiBH5N by Materials Project

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Abstract

LiNH2BH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH2BH3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to one N3- and five H1+ atoms. The Li–N bond length is 2.03 Å. There are a spread of Li–H bond distances ranging from 1.99–2.20 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Li-Ncrystal structureLiBH5N

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2020-05-01. Materials Data on LiBH5N by Materials Project. https://doi.org/10.17188/1685418

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36 MATERIALS SCIENCE↗